
<!DOCTYPE html>

<html xmlns="http://www.w3.org/1999/xhtml">
  <head>
    <meta charset="utf-8" />
    <title>Introduction &#8212; iprPy 0.10.2 documentation</title>
    <link rel="stylesheet" href="../../_static/basic.css" type="text/css" />
    <link rel="stylesheet" href="../../_static/pygments.css" type="text/css" />
    <script type="text/javascript" id="documentation_options" data-url_root="../../" src="../../_static/documentation_options.js"></script>
    <script type="text/javascript" src="../../_static/jquery.js"></script>
    <script type="text/javascript" src="../../_static/underscore.js"></script>
    <script type="text/javascript" src="../../_static/doctools.js"></script>
    <script type="text/javascript" src="../../_static/language_data.js"></script>
    <script crossorigin="anonymous" integrity="sha256-Ae2Vz/4ePdIu6ZyI/5ZGsYnb+m0JlOmKPjt6XZ9JJkA=" type="text/javascript" src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.4/require.min.js"></script>
    <script async="async" type="text/javascript" src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.5/latest.js?config=TeX-AMS-MML_HTMLorMML"></script>
    <script type="text/x-mathjax-config">MathJax.Hub.Config({"tex2jax": {"inlineMath": [["$", "$"], ["\\(", "\\)"]], "processEscapes": true, "ignoreClass": "document", "processClass": "math|output_area"}})</script>
    <link rel="index" title="Index" href="../../genindex.html" />
    <link rel="search" title="Search" href="../../search.html" />
    <link rel="next" title="Method and Theory" href="theory.html" />
    <link rel="prev" title="dislocation_monopole" href="index.html" /> 
  </head><body>
    <div class="related" role="navigation" aria-label="related navigation">
      <h3>Navigation</h3>
      <ul>
        <li class="right" style="margin-right: 10px">
          <a href="../../genindex.html" title="General Index"
             accesskey="I">index</a></li>
        <li class="right" >
          <a href="../../py-modindex.html" title="Python Module Index"
             >modules</a> |</li>
        <li class="right" >
          <a href="theory.html" title="Method and Theory"
             accesskey="N">next</a> |</li>
        <li class="right" >
          <a href="index.html" title="dislocation_monopole"
             accesskey="P">previous</a> |</li>
        <li class="nav-item nav-item-0"><a href="../../index.html">iprPy 0.10.2 documentation</a> &#187;</li>
          <li class="nav-item nav-item-1"><a href="../../calculation_styles.html" >Calculation Styles</a> &#187;</li>
          <li class="nav-item nav-item-2"><a href="index.html" accesskey="U">dislocation_monopole</a> &#187;</li> 
      </ul>
    </div>  

    <div class="document">
      <div class="documentwrapper">
        <div class="bodywrapper">
          <div class="body" role="main">
            
  <div class="section" id="introduction">
<h1>Introduction<a class="headerlink" href="#introduction" title="Permalink to this headline">¶</a></h1>
<p>The dislocation_monopole calculation style calculation inserts a
dislocation monopole into an atomic system using the anisotropic
elasticity solution for a perfectly straight dislocation. The system is
divided into two regions: a boundary region at the system’s edges
perpendicular to the dislocation line, and an active region around the
dislocation. After inserting the dislocation, the atoms within the
active region of the system are relaxed while the positions of the atoms
in the boundary region are held fixed at the elasticity solution. The
relaxed dislocation system and corresponding dislocation-free base
systems are retained in the calculation’s archived record. Various
properties associated with the dislocation’s elasticity solution are
recorded in the calculation’s results record.</p>
<div class="section" id="version-notes">
<h2>Version notes<a class="headerlink" href="#version-notes" title="Permalink to this headline">¶</a></h2>
<ul class="simple">
<li><p>2018-09-25: Notebook added</p></li>
<li><p>2019-07-30: Method and Notebook updated for iprPy version 0.9.</p></li>
<li><p>2020-09-22: Notebook updated to reflect that calculation method has
changed to now use atomman.defect.Dislocation.</p></li>
</ul>
</div>
<div class="section" id="additional-dependencies">
<h2>Additional dependencies<a class="headerlink" href="#additional-dependencies" title="Permalink to this headline">¶</a></h2>
</div>
<div class="section" id="disclaimers">
<h2>Disclaimers<a class="headerlink" href="#disclaimers" title="Permalink to this headline">¶</a></h2>
<ul class="simple">
<li><p><a class="reference external" href="http://www.nist.gov/public_affairs/disclaimer.cfm">NIST
disclaimers</a></p></li>
<li><p>This calculation method holds the boundary atoms fixed during the
relaxation process which results in a mismatch stress at the border
between the active and fixed regions that interacts with the
dislocation. Increasing the distance between the dislocation and the
boundary region, i.e. increasing the system size, will reduce the
influence of the mismatch stresses.</p></li>
<li><p>The boundary atoms are fixed at the elasticity solution, which
assumes the dislocation to be compact (not spread out, dissociated
into partials) and to remain at the center of the system. An
alternate simulation design or boundary region method should be used
if you want accurate simulations of dislocations with wide cores
and/or in which the dislocation moves long distances.</p></li>
<li><p>The calculation allows for the system to be relaxed either using only
static energy/force minimizations or with molecular dynamic steps
followed by a minimization. Only performing a static relaxation is
considerably faster than performing a dynamic relaxation, but the
dynamic relaxation is more likely to result in a better final
dislocation structure.</p></li>
</ul>
</div>
</div>


          </div>
        </div>
      </div>
      <div class="sphinxsidebar" role="navigation" aria-label="main navigation">
        <div class="sphinxsidebarwrapper">
  <h3><a href="../../index.html">Table of Contents</a></h3>
  <ul>
<li><a class="reference internal" href="#">Introduction</a><ul>
<li><a class="reference internal" href="#version-notes">Version notes</a></li>
<li><a class="reference internal" href="#additional-dependencies">Additional dependencies</a></li>
<li><a class="reference internal" href="#disclaimers">Disclaimers</a></li>
</ul>
</li>
</ul>

  <h4>Previous topic</h4>
  <p class="topless"><a href="index.html"
                        title="previous chapter">dislocation_monopole</a></p>
  <h4>Next topic</h4>
  <p class="topless"><a href="theory.html"
                        title="next chapter">Method and Theory</a></p>
        </div>
      </div>
      <div class="clearer"></div>
    </div>
    <div class="related" role="navigation" aria-label="related navigation">
      <h3>Navigation</h3>
      <ul>
        <li class="right" style="margin-right: 10px">
          <a href="../../genindex.html" title="General Index"
             >index</a></li>
        <li class="right" >
          <a href="../../py-modindex.html" title="Python Module Index"
             >modules</a> |</li>
        <li class="right" >
          <a href="theory.html" title="Method and Theory"
             >next</a> |</li>
        <li class="right" >
          <a href="index.html" title="dislocation_monopole"
             >previous</a> |</li>
        <li class="nav-item nav-item-0"><a href="../../index.html">iprPy 0.10.2 documentation</a> &#187;</li>
          <li class="nav-item nav-item-1"><a href="../../calculation_styles.html" >Calculation Styles</a> &#187;</li>
          <li class="nav-item nav-item-2"><a href="index.html" >dislocation_monopole</a> &#187;</li> 
      </ul>
    </div>
    <div class="footer" role="contentinfo">
      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 2.1.2.
    </div>
  </body>
</html>